3-Iodobenzylamine
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Basic information
- CAS
696-40-2- Standard SMILES
NCc1cccc(I)c1- InChIKey
LQLOGZQVKUNBRX-UHFFFAOYSA-N- Molecular formula
- C7H8IN
- Average molar mass
- 233.05 g/mol
- Monoisotopic mass
- 232.97014726
Overview
substrate for monoamine oxidase
Names & identifiers
- Preferred name
- 3-Iodobenzylamine
- IUPAC
- (3-iodophenyl)methanamine
- English name
- 3-Iodobenzylamine
- Molecular formula
- C7H8IN
- Molecular weight
- 233.05
Names & synonyms
3-Iodobenzylamine696-40-2meta-IodobenzylamineBenzenemethanamine, 3-iodo-3-Iodobenzenemethanamine22ZQU8JR7CNSC-96895DTXSID80219870RefChem:502762DTXCID30142361625-616-2(3-iodophenyl)methanamine
Show more names
AURORA KA-7711RARECHEM AL BW 07053-Iodobenzylamine 96%3-IodobenzylaMine, 97% 1GR
3-Iodobenzyl amine1-(3-iodophenyl)methanamineMFCD00192227m-iodobenzylamine3-Iodo-benzylamineNSC 968953-IODOBENZYLAE3-Iodobenzylamine,97%
Database identifiers
- CAS
696-40-2- PubChem CID
- 97012
- DTXSID
DTXSID80219870- ChEMBL
CHEMBL39635- UNII
- 22ZQU8JR7C
- EC Number
- 625-616-2
- Nikkaji
- J215.806J
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 85
Physicochemical properties
- Melting point
- 248 · 248-249 °C(Solv: N,N-dimethylformamide (68-12-2))
- Boiling point
- 132 °C/8 · 132 °C/8 mmHg (lit.)
- Density
- 1.748 g/mL · 1.748 g/mL at 25 °C (lit.)
- refractive index
- 1.638 · 1.638-1.64
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 8.79 · 8.79±0.10(Predicted)
- form
- Liquid
- color
- Clear light yellow
- Water Solubility
- Difficult to mix in water.
- Sensitive
- Air & Light Sensitive
- BRN
- 2689602 · 2689602
- InChI
- InChI=1S/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
- InChIKey
- LQLOGZQVKUNBRX-UHFFFAOYSA-N
- SMILES
- C1(CN)=CC=CC(I)=C1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (15.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P203, P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (15.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- 2735
- hs_code
- 29214990
- risk_code
- 36/37/38-42/43-63
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 23-26-36/37/39
- hazard_class
- 8
- Storage Class
- 11 - Combustible Solids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Applications
UsesIt is a pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Related reactions
50 records
Compound notes
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